methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate

C19H17ClF3N5O2 — CID 10003336

IUPACmethyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N5O2/c1-30-17(29)11-8-13(20)16(24-10-11)27-4-6-28(7-5-27)18-25-14-3-2-12(19(21,22)23)9-15(14)26-18/h2-3,8-10H,4-7H2,1H3,(H,25,26)
InChIKeyVOTUCSWTXOLGGZ-UHFFFAOYSA-N
MW439.83 g/mol
LogP3.74
Rot. Bonds3

About methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 10003336) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID10003336
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Namemethyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N5O2/c1-30-17(29)11-8-13(20)16(24-10-11)27-4-6-28(7-5-27)18-25-14-3-2-12(19(21,22)23)9-15(14)26-18/h2-3,8-10H,4-7H2,1H3,(H,25,26)
InChIKeyVOTUCSWTXOLGGZ-UHFFFAOYSA-N
XLogP3.74
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 10003336) is methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VOTUCSWTXOLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-30-17(29)11-8-13(20)16(24-10-11)27-4-6-28(7-5-27)18-25-14-3-2-12(19(21,22)23)9-15(14)26-18/h2-3,8-10H,4-7H2,1H3,(H,25,26).
What are the key properties of methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 439.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 10003336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).